{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,9]],"date-time":"2026-06-09T21:33:05Z","timestamp":1781040785507,"version":"3.54.1"},"reference-count":6,"publisher":"Oxford University Press (OUP)","issue":"15","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2012,8,1]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:p>Motivation: Nuclear Magnetic Resonance (NMR) spectra are widely used in metabolomics to obtain metabolite profiles in complex biological mixtures. Common methods used to assign and estimate concentrations of metabolites involve either an expert manual peak fitting or extra pre-processing steps, such as peak alignment and binning. Peak fitting is very time consuming and is subject to human error. Conversely, alignment and binning can introduce artefacts and limit immediate biological interpretation of models.<\/jats:p>\n               <jats:p>Results: We present the Bayesian automated metabolite analyser for NMR spectra (BATMAN), an R package that deconvolutes peaks from one-dimensional NMR spectra, automatically assigns them to specific metabolites from a target list and obtains concentration estimates. The Bayesian model incorporates information on characteristic peak patterns of metabolites and is able to account for shifts in the position of peaks commonly seen in NMR spectra of biological samples. It applies a Markov chain Monte Carlo algorithm to sample from a joint posterior distribution of the model parameters and obtains concentration estimates with reduced error compared with conventional numerical integration and comparable to manual deconvolution by experienced spectroscopists.<\/jats:p>\n               <jats:p>Availability and implementation: \u00a0http:\/\/www1.imperial.ac.uk\/medicine\/people\/t.ebbels\/<\/jats:p>\n               <jats:p>Contact: \u00a0t.ebbels@imperial.ac.uk<\/jats:p>","DOI":"10.1093\/bioinformatics\/bts308","type":"journal-article","created":{"date-parts":[[2012,5,27]],"date-time":"2012-05-27T00:24:08Z","timestamp":1338078248000},"page":"2088-2090","source":"Crossref","is-referenced-by-count":160,"title":["BATMAN\u2014an R package for the automated quantification of metabolites from nuclear magnetic resonance spectra using a Bayesian model"],"prefix":"10.1093","volume":"28","author":[{"given":"Jie","family":"Hao","sequence":"first","affiliation":[{"name":"1 Section of Biomolecular Medicine, Department of Surgery and Cancer, Faculty of Medicine, Sir Alexander Fleming Building, Imperial College London, London SW7 2AZ, UK, 2Department of Epidemiology, Biostatistics and Occupational Health, McGill University, Purvis Hall, 1020 Ave. des Pins Ouest, Montr\u00e9al, Qu\u00e9bec, H3A 1A2, Canada and 3Department of Statistical Science, University College, Gower Street, London WC1E 6BT, UK"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"William","family":"Astle","sequence":"additional","affiliation":[{"name":"1 Section of Biomolecular Medicine, Department of Surgery and Cancer, Faculty of Medicine, Sir Alexander Fleming Building, Imperial College London, London SW7 2AZ, UK, 2Department of Epidemiology, Biostatistics and Occupational Health, McGill University, Purvis Hall, 1020 Ave. des Pins Ouest, Montr\u00e9al, Qu\u00e9bec, H3A 1A2, Canada and 3Department of Statistical Science, University College, Gower Street, London WC1E 6BT, UK"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Maria","family":"De Iorio","sequence":"additional","affiliation":[{"name":"1 Section of Biomolecular Medicine, Department of Surgery and Cancer, Faculty of Medicine, Sir Alexander Fleming Building, Imperial College London, London SW7 2AZ, UK, 2Department of Epidemiology, Biostatistics and Occupational Health, McGill University, Purvis Hall, 1020 Ave. des Pins Ouest, Montr\u00e9al, Qu\u00e9bec, H3A 1A2, Canada and 3Department of Statistical Science, University College, Gower Street, London WC1E 6BT, UK"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Timothy M D","family":"Ebbels","sequence":"additional","affiliation":[{"name":"1 Section of Biomolecular Medicine, Department of Surgery and Cancer, Faculty of Medicine, Sir Alexander Fleming Building, Imperial College London, London SW7 2AZ, UK, 2Department of Epidemiology, Biostatistics and Occupational Health, McGill University, Purvis Hall, 1020 Ave. des Pins Ouest, Montr\u00e9al, Qu\u00e9bec, H3A 1A2, Canada and 3Department of Statistical Science, University College, Gower Street, London WC1E 6BT, UK"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"286","published-online":{"date-parts":[[2012,5,26]]},"reference":[{"key":"2023012512541113400_B1","doi-asserted-by":"crossref","DOI":"10.1080\/01621459.2012.695661","article-title":"A Bayesian model of NMR spectra for the deconvolution and quantification of metabolites in complex biological mixtures","author":"Astle","year":"2012","journal-title":"J. Am. Stat. Assoc."},{"key":"2023012512541113400_B2","doi-asserted-by":"crossref","first-page":"307","DOI":"10.1007\/s10858-011-9480-x","article-title":"Towards automatic metabolomic profiling of high-resolution one-dimensional proton NMR spectra","volume":"49","author":"Mercier","year":"2011","journal-title":"J. Biomol. NMR."},{"key":"2023012512541113400_B3","doi-asserted-by":"crossref","first-page":"8683","DOI":"10.1021\/ac202123k","article-title":"Between-Person comparison of metabolite fitting for NMR-based quantitative metabolomics","volume":"83","author":"Tredwell","year":"2011","journal-title":"Anal. Chem."},{"key":"2023012512541113400_B4","doi-asserted-by":"crossref","first-page":"4430","DOI":"10.1021\/ac060209g","article-title":"Targeted profiling: quantitative analysis of1H NMR metabolomics data","volume":"78","author":"Weljie","year":"2006","journal-title":"Anal. Chem."},{"key":"2023012512541113400_B5","doi-asserted-by":"crossref","first-page":"D603","DOI":"10.1093\/nar\/gkn810","article-title":"HMDB: a knowledgebase for the human metabolome","volume":"37","author":"Wishart","year":"2009","journal-title":"Nucleic Acids Res."},{"key":"2023012512541113400_B6","doi-asserted-by":"crossref","first-page":"1637","DOI":"10.1093\/bioinformatics\/btr118","article-title":"Identification and quantification of metabolites in1H NMR spectra by Bayesian model selection","volume":"27","author":"Zheng","year":"2011","journal-title":"Bioinformatics"}],"container-title":["Bioinformatics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/academic.oup.com\/bioinformatics\/article-pdf\/28\/15\/2088\/48873335\/bioinformatics_28_15_2088.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/academic.oup.com\/bioinformatics\/article-pdf\/28\/15\/2088\/48873335\/bioinformatics_28_15_2088.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,1,25]],"date-time":"2023-01-25T17:55:57Z","timestamp":1674669357000},"score":1,"resource":{"primary":{"URL":"https:\/\/academic.oup.com\/bioinformatics\/article\/28\/15\/2088\/236639"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2012,5,26]]},"references-count":6,"journal-issue":{"issue":"15","published-print":{"date-parts":[[2012,8,1]]}},"URL":"https:\/\/doi.org\/10.1093\/bioinformatics\/bts308","relation":{},"ISSN":["1367-4811","1367-4803"],"issn-type":[{"value":"1367-4811","type":"electronic"},{"value":"1367-4803","type":"print"}],"subject":[],"published-other":{"date-parts":[[2012,8,1]]},"published":{"date-parts":[[2012,5,26]]}}}